CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188138 (2530088)

Formula C₁₆H₁₆N₂O₃

MW 284.31

InChIKey BLCXDZMASQQXBW-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.4687

PSA 69.64

MR 77.7452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.58509

PM7_Total_Energy_ev -3437.84784

PM7_Electronic_Energy_ev -23302.06655

PM7_Dipole_Debye 4.66654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 308.43

PM7_COSMO_Volue_cubic_ang 342.69

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 3.012186025200458

OPENEYE_Name ~{N}-[[4-(hydroxycarbamoyl)phenyl]methyl]-~{N}-methyl-benzamide

SMILES c1ccc(cc1)C(=O)N(C)Cc2ccc(cc2)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)CN(C(=O)c1ccccc1)C

InChI 1/C16H16N2O3/c1-18(16(20)14-5-3-2-4-6-14)11-12-7-9-13(10-8-12)15(19)17-21/h2-10,21H,11H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H16N2O3/c1-18(16(20)14-5-3-2-4-6-14)11-12-7-9-13(10-8-12)15(19)17-21/h2-10,21H,11H2,1H3,(H,17,19)

AuxInfo 1/1/N:15,1,2,3,4,5,8,9,6,7,16,12,11,10,13,14,17,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s11;s10;;s12;s13;s14s15s16;d13;d14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,7.0233,0;-1.7335,7.0233,0;.0015,6.0181,0;-1.7335,6.0181,0;0,2.0104,0;-.866,7.5208,0;-.866,5.5104,0;-.866,8.5208,0;0,3.0104,0;-1.7321,3.0104,0;-.866,4.5104,0;-1.7321,9.0208,0;-.866,3.5104,0;0,9.0208,0;.866,3.5104,0;-1.7321,10.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,7.2739,0;-2.1662,7.2739,0;.4352,5.7694,0;-2.1673,5.7694,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;-.366,4.5104,0;-1.366,4.5104,0;-2.1651,8.7708,0;-2.1651,10.2708,0;

Duplicates CHEMBL5188138

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188138.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188138.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188138.sdf

Formula	C₁₆H₁₆N₂O₃
MW	284.31
InChIKey	BLCXDZMASQQXBW-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.4687
PSA	69.64
MR	77.7452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.58509
PM7_Total_Energy_ev	-3437.84784
PM7_Electronic_Energy_ev	-23302.06655
PM7_Dipole_Debye	4.66654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	308.43
PM7_COSMO_Volue_cubic_ang	342.69
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	3.012186025200458
OPENEYE_Name	~{N}-[[4-(hydroxycarbamoyl)phenyl]methyl]-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)C(=O)N(C)Cc2ccc(cc2)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN(C(=O)c1ccccc1)C
InChI	1/C16H16N2O3/c1-18(16(20)14-5-3-2-4-6-14)11-12-7-9-13(10-8-12)15(19)17-21/h2-10,21H,11H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H16N2O3/c1-18(16(20)14-5-3-2-4-6-14)11-12-7-9-13(10-8-12)15(19)17-21/h2-10,21H,11H2,1H3,(H,17,19)
AuxInfo	1/1/N:15,1,2,3,4,5,8,9,6,7,16,12,11,10,13,14,17,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s11;s10;;s12;s13;s14s15s16;d13;d14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,7.0233,0;-1.7335,7.0233,0;.0015,6.0181,0;-1.7335,6.0181,0;0,2.0104,0;-.866,7.5208,0;-.866,5.5104,0;-.866,8.5208,0;0,3.0104,0;-1.7321,3.0104,0;-.866,4.5104,0;-1.7321,9.0208,0;-.866,3.5104,0;0,9.0208,0;.866,3.5104,0;-1.7321,10.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,7.2739,0;-2.1662,7.2739,0;.4352,5.7694,0;-2.1673,5.7694,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;-.366,4.5104,0;-1.366,4.5104,0;-2.1651,8.7708,0;-2.1651,10.2708,0;
Duplicates	CHEMBL5188138
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188138.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188138.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188138.sdf